CID 3081712

11-oxotetrodotoxin

Structural Information

Molecular Formula
C11H17N3O9
SMILES
C12C3C(C4C(C1(C(C(O3)(O4)O)O)NC(=NC2O)N)O)(C(O)O)O
InChI
InChI=1S/C11H17N3O9/c12-8-13-5(16)1-3-10(20,7(18)19)4-2(15)9(1,14-8)6(17)11(21,22-3)23-4/h1-7,15-21H,(H3,12,13,14)
InChIKey
FPIMGHUQQSRSTB-UHFFFAOYSA-N
Compound name
3-amino-14-(dihydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

65
Patents

335.09647 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.10375 177.2
[M+Na]+ 358.08569 181.5
[M-H]- 334.08919 164.7
[M+NH4]+ 353.13029 191.1
[M+K]+ 374.05963 182.3
[M+H-H2O]+ 318.09373 171.8
[M+HCOO]- 380.09467 168.2
[M+CH3COO]- 394.11032 181.0
[M+Na-2H]- 356.07114 187.7
[M]+ 335.09592 177.7
[M]- 335.09702 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.